Monday, 30 December 2019

No charge - A simple approach to neutralising charged molecules

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There are several reasons you might want to convert a molecule with charges to its neutral form. For example, as a step in standardising a r...
3 comments:
Monday, 25 November 2019

Comparing chemical spaces

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In a recent blog post , Pat Walters describes using visualisation of chemical space to answer questions about the overlap and complementarit...
Thursday, 24 October 2019

Open Babel 3.0 released

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As announced by Geoff on the mailing list, Open Babel 3.0 is now available for download: I'm pleased to announce the release of Open B...
Tuesday, 17 September 2019

Least Publishable Unit #3 - Which similarity metric is best?

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Following on from #1 and #2 , here's some work I began (maybe twice) but never completed. Back in 2016 I published a paper entitled ...
2 comments:
Monday, 16 September 2019

Mutation testing partialsmiles

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Many Python programmers will be familiar with the concept of achieving high test coverage (e.g. via an analysis tool such as coverage.py ), ...
Sunday, 15 September 2019

partialsmiles - A validating parser for partial SMILES

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I've just released version 1.0 of partialsmiles , which is available via pip . Documentation can be found here and the project is hoste...
4 comments:
Saturday, 14 September 2019

Moving to pastures new, but still in the same field Part III

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Following on from my previous post on the topic, 30th August was my last day at NextMove Software. Monday week I'll be joining the C...